MMsINC Database Search


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MMsINC code: MMs03767431

Type: Neutral
Formula: C₈H₁₁N₃S₂

SMILES:

S(\C(\S)=N/N=C/c1n(ccc1)C)C

InChI:

InChI=1/C8H11N3S2/c1-11-5-3-4-7(11)6-9-10-8(12)13-2/h3-6H,1-2H3,(H,10,12)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4544 kcal/mol

Physical Properties
Molecular Weight: 213.329 g/mol	logS: -2.60621	SlogP: 2.367	Reactive groups: 0

Topological Properties
Globularity: 0.0110756	Sterimol/B1: 2.41173	Sterimol/B2: 2.52385	Sterimol/B3: 2.71358
Sterimol/B4: 6.07754	Sterimol/L: 13.2884

Surface and Volume Properties
Accessible surface: 423.975	Positive charged surface: 225.279	Negative charged surface: 198.696	Volume: 198.125
Hydrophobic surface: 261.326	Hydrophilic surface: 162.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.